Effects of using structured templates for recalling chemistry experiments

JOURNAL ARTICLE published December 2016 in Journal of Cheminformatics

Authors: Cerys Willoughby | Thomas A. Logothetis | Jeremy G. Frey

Predicting the protein targets for athletic performance-enhancing substances

JOURNAL ARTICLE published December 2013 in Journal of Cheminformatics

Authors: Lazaros Mavridis | John BO Mitchell

Cobdock: an accurate and practical machine learning-based consensus blind docking method

JOURNAL ARTICLE published 11 January 2024 in Journal of Cheminformatics

Research funded by Turkish Government PhD sponsorship (64243970/150.02/10836324)

Authors: Sadettin Y. Ugurlu | David McDonald | Huangshu Lei | Alan M. Jones | Shu Li | Henry Y. Tong | Mark S. Butler | Shan He

LICSS - a chemical spreadsheet in microsoft excel

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Kevin R Lawson | Jonty Lawson

Template-based combinatorial enumeration of virtual compound libraries for lipids

JOURNAL ARTICLE published December 2012 in Journal of Cheminformatics

Authors: Manish Sud | Eoin Fahy | Shankar Subramaniam

DrugTax: package for drug taxonomy identification and explainable feature extraction

JOURNAL ARTICLE published 27 October 2022 in Journal of Cheminformatics

Research funded by Fundação para a Ciência e a Tecnologia (SFRH/BD/144966/2019,UIDB/04539/2020)

Authors: A. J. Preto | Paulo C. Correia | Irina S. Moreira

An explainability framework for deep learning on chemical reactions exemplified by enzyme-catalysed reaction classification

JOURNAL ARTICLE published 23 November 2023 in Journal of Cheminformatics

Authors: Daniel Probst

RanDepict: Random chemical structure depiction generator

JOURNAL ARTICLE published December 2022 in Journal of Cheminformatics

Research funded by ChemBioSys (CRC1127,CRC1127)

Authors: Henning Otto Brinkhaus | Kohulan Rajan | Achim Zielesny | Christoph Steinbeck

Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hits

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Alberto Gobbi | Anthony M Giannetti | Huifen Chen | Man-Ling Lee

Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists

JOURNAL ARTICLE published 19 September 2023 in Journal of Cheminformatics

Research funded by Deutsche Forschungsgemeinschaft (235221301) | Deutsche Forschungsgemeinschaft,Germany (390685689)

Authors: Christopher Secker | Konstantin Fackeldey | Marcus Weber | Sourav Ray | Christoph Gorgulla | Christof Schütte

Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Peter Ertl | Luc Patiny | Thomas Sander | Christian Rufener | Michaël Zasso

Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Research funded by Deutsche Forschungsgemeinschaft (BR1750/34-1)

Authors: Serhii Kotov | Pierre Tremouilhac | Nicole Jung | Stefan Bräse

Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening

JOURNAL ARTICLE published December 2022 in Journal of Cheminformatics

Authors: Melissa F. Adasme | Sarah Naomi Bolz | Ali Al-Fatlawi | Michael Schroeder

Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Authors: César R. García-Jacas | Lisset Cabrera-Leyva | Yovani Marrero-Ponce | José Suárez-Lezcano | Fernando Cortés-Guzmán | Mario Pupo-Meriño | Ricardo Vivas-Reyes

Algorithm-supported, mass and sequence diversity-oriented random peptide library design

JOURNAL ARTICLE published December 2019 in Journal of Cheminformatics

Research funded by European Fund for Regional Development FEDER (BIO 2016-75327-R,RTC-2015-4336-1) | European Fund for Regional Development FEDER (PCIN-2015-052) | FP7 People: Marie-Curie Actions (IRBPostPro2.0 600404) | University of Rijeka (18.10.2.1.01.) | Generalitat de Catalunya (XRB and 2014SGR-521)

Authors: Daniela Kalafatovic | Goran Mauša | Toni Todorovski | Ernest Giralt

An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential

JOURNAL ARTICLE published December 2011 in Journal of Cheminformatics

Authors: Patrick McCarren | Clayton Springer | Lewis Whitehead

Using beta binomials to estimate classification uncertainty for ensemble models

JOURNAL ARTICLE published December 2014 in Journal of Cheminformatics

Authors: Robert D Clark | Wenkel Liang | Adam C Lee | Michael S Lawless | Robert Fraczkiewicz | Marvin Waldman

PubChem atom environments

JOURNAL ARTICLE published December 2015 in Journal of Cheminformatics

Authors: Volker D Hähnke | Evan E Bolton | Stephen H Bryant

Finding the K best synthesis plans

JOURNAL ARTICLE published December 2018 in Journal of Cheminformatics

Research funded by Natur og Univers, Det Frie Forskningsr&x00E5;d (DK) (DFF-7014-00041,DFF-7014-00041,DFF-1323-00247,DFF-1323-00247) | European Cooperation in Science and Technology (CM1304) | Volkswagen Foundation (I/82719)

Authors: Rolf Fagerberg | Christoph Flamm | Rojin Kianian | Daniel Merkle | Peter F. Stadler

SkinSensDB: a curated database for skin sensitization assays

JOURNAL ARTICLE published December 2017 in Journal of Cheminformatics

Research funded by National Health Research Institutes of Taiwan (NHRI-105A1-PDCO-0316164) | Ministry of Science and Technology, Taiwan (MOST104-2221-E-037-001-MY3,MOST104-2320-B-037-032-MY2) | Kaohsiung Medical University Research Foundation (KMU-M105005) | NSYSU-KMU Joint Research Project (NSYSUKMU105-I007) | Research Center for Environmental Medicine (KMU-TP104A25)

Authors: Chia-Chi Wang | Ying-Chi Lin | Shan-Shan Wang | Chieh Shih | Yi-Hui Lin | Chun-Wei Tung